tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane

C39H45BN6 — CID 46927483

IUPACtris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane
SMILESCc1cc(-c2ccc(C(C)C)cc2)nn1B(n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C
InChIInChI=1S/C39H45BN6/c1-25(2)31-10-16-34(17-11-31)37-22-28(7)44(41-37)40(45-29(8)23-38(42-45)35-18-12-32(13-19-35)26(3)4)46-30(9)24-39(43-46)36-20-14-33(15-21-36)27(5)6/h10-27H,1-9H3
InChIKeyUCXFIGCKMCEAMN-UHFFFAOYSA-N
MW608.64 g/mol
LogP9.50
Rot. Bonds9

About tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane

tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane (PubChem CID 46927483) has the molecular formula C39H45BN6 and a molecular weight of 608.64 g/mol. Its IUPAC name is tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane.

Molecular Properties

Compound Nametris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane
PubChem CID46927483
Molecular FormulaC39H45BN6
Molecular Weight608.64 g/mol
Exact Mass608.38
IUPAC Nametris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane
SMILESCc1cc(-c2ccc(C(C)C)cc2)nn1B(n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C
InChIInChI=1S/C39H45BN6/c1-25(2)31-10-16-34(17-11-31)37-22-28(7)44(41-37)40(45-29(8)23-38(42-45)35-18-12-32(13-19-35)26(3)4)46-30(9)24-39(43-46)36-20-14-33(15-21-36)27(5)6/h10-27H,1-9H3
InChIKeyUCXFIGCKMCEAMN-UHFFFAOYSA-N
XLogP9.50
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane?
The IUPAC name of tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane (CID 46927483) is tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane.
What is the SMILES notation for tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane?
The canonical SMILES for tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane is Cc1cc(-c2ccc(C(C)C)cc2)nn1B(n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.
What is the InChIKey of tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane?
The InChIKey is UCXFIGCKMCEAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45BN6/c1-25(2)31-10-16-34(17-11-31)37-22-28(7)44(41-37)40(45-29(8)23-38(42-45)35-18-12-32(13-19-35)26(3)4)46-30(9)24-39(43-46)36-20-14-33(15-21-36)27(5)6/h10-27H,1-9H3.
What are the key properties of tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane?
tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane has a molecular weight of 608.64 g/mol, XLogP of 9.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]borane is sourced from PubChem (CID 46927483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).